N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide

C25H20F3N3O4 — CID 3288986

IUPACN-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)C2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)16-6-3-14(4-7-16)22(32)29-17-9-10-31-20(13-17)23(33)30-19-8-5-15(12-18(19)24(31)34)21-2-1-11-35-21/h1-8,11-12,17,20H,9-10,13H2,(H,29,32)(H,30,33)
InChIKeyMQKAPMSSZQJBPF-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.32
Rot. Bonds3

About N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide

N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide (PubChem CID 3288986) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
PubChem CID3288986
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC NameN-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)C2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)16-6-3-14(4-7-16)22(32)29-17-9-10-31-20(13-17)23(33)30-19-8-5-15(12-18(19)24(31)34)21-2-1-11-35-21/h1-8,11-12,17,20H,9-10,13H2,(H,29,32)(H,30,33)
InChIKeyMQKAPMSSZQJBPF-UHFFFAOYSA-N
XLogP4.32
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3288988
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 11882880
2-amino-4-(furan-2-yl)-N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 5020360
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3686367
N-[6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
CID 3812232
(4aS)-9-(furan-2-yl)-3-[4-(trifluoromethyl)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911610
N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 7134888
2-[[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]benzoic acid
CID 3754489
N-[2-(2-fluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 73149198
N-[(6aS,8S)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 26763486
N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
CID 3496154
(4S)-N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 163012066

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide (CID 3288986) is N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide is O=C(NC1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)C2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is MQKAPMSSZQJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c26-25(27,28)16-6-3-14(4-7-16)22(32)29-17-9-10-31-20(13-17)23(33)30-19-8-5-15(12-18(19)24(31)34)21-2-1-11-35-21/h1-8,11-12,17,20H,9-10,13H2,(H,29,32)(H,30,33).
What are the key properties of N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 483.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3288986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).